(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)({1-[4-methyl-2-(pyridin-4-yl)pyrimidin-5-yl]ethyl})amine

• ChemBase编号: 598623
• 分子式: C21H22N4O2
• 平均质量: 362.42498
• 单一同位素质量: 362.17427596
• SMILES: n1c(ncc(c1C)C(NCc1cc2c(OCCO2)cc1)C)c1ccncc1
• Canonical SMILES: CC(c1cnc(nc1C)c1ccncc1)NCc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C21H22N4O2/c1-14(23-12-16-3-4-19-20(11-16)27-10-9-26-19)18-13-24-21(25-15(18)2)17-5-7-22-8-6-17/h3-8,11,13-14,23H,9-10,12H2,1-2H3
• InChIKey: JLSDFYRLSFRELS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2,3-dihydro-1,4-benzodioxin-6-ylmethyl)({1-[4-methyl-2-(pyridin-4-yl)pyrimidin-5-yl]ethyl})amine
• IUPAC传统名: (2,3-dihydro-1,4-benzodioxin-6-ylmethyl)({1-[4-methyl-2-(pyridin-4-yl)pyrimidin-5-yl]ethyl})amine
• 别名: (2,3-dihydro-1,4-benzodioxin-6-ylmethyl){1-[4-methyl-2-(4-pyridinyl)-5-pyrimidinyl]ethyl}amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.25273615
• LogD (pH = 7.4): 1.4949305
• Log P: 2.4596896
• 摩尔折射率: 113.8048 cm^3
• 极化性: 40.632248 Å^3
• 极化表面积: 69.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.61
• LOG S: -3.85
• 极化表面积: 69.16 Å^2
• 可自由旋转的化学键: 5